Publications D2

2422 Metal nitrene-like reactivity of a SiN bond towards CO2 T. J. Hadlington, T. Szilvási, M. Driess Chemical Communications 2018, 54, 9352–9355, 10.1039/C8CC05238G

2417 Ni Single Atom Catalysts for CO2Activation M. M. Millet, G. Algara-Siller, S. Wrabetz, A. Mazheika, F. Girgsdies, D. Teschner, F. Seitz, A. Tarasov, S. V. Levchenko, R. Schlögl, E. Frei Journal of the American Chemical Society 2019, 141, 2451–2461, 10.1021/jacs.8b11729

2416 Reassessment of the Mechanisms of Thermal C−H Bond Activation of Methane by Cationic Magnesium Oxides: A Critical Evaluation of the Suitability of Different Density Functionals H. Schwarz, T. Tian, X. Sun, T. Weiske, Y. Cai, C. Geng, J. Li ChemPhysChem 2019, 20, 1812–1821, 10.1002/cphc.201900508

2414 Gold-Decorated Biphase α-Fe2O3(0001): Activation by CO-Induced Surface Reduction H. Qiu, H. Kuhlenbeck, E. Bauer, H. J. Freund The Journal of Physical Chemistry C 2018, 123, 8221–8227, 10.1021/acs.jpcc.8b08521

2411 Hydrogen reduction and metal-support interaction in a metastable metal-oxide system: Pd on rhombohedral In2O3 L. Schlicker, M. F. Bekheet, A. Gili, A. Doran, A. Gurlo, K. Ploner, T. Schachinger, S. Penner Journal of Solid State Chemistry 2018, 266, 93–99, 10.1016/j.jssc.2018.07.010

2408 Formation of Pd-Ce intermetallic compounds by reductive metal-support interaction T. Götsch, K. Ploner, J. Bernardi, L. Schlicker, A. Gili, A. Doran, A. Gurlo, S. Penner Journal of Solid State Chemistry 2018, 265, 176–183, 10.1016/j.jssc.2018.05.036

2404 Transmissionin situandoperandohigh temperature X-ray powder diffraction in variable gaseous environments L. Schlicker, A. Doran, P. Schneppmüller, A. Gili, M. Czasny, S. Penner, A. Gurlo Review of Scientific Instruments 2018, 89, 33904– 10.1063/1.5001695

2399 Reactivity Determinants in Electrodeposited Cu Foams for Electrochemical CO2Reduction K. Klingan, T. Kottakkat, Z. P. Jovanov, S. Jiang, C. Pasquini, F. Scholten, P. Kubella, A. Bergmann, B. Roldan Cuenya, C. Roth, H. Dau ChemSusChem 2018, 11, 3449–3459, 10.1002/cssc.201801582

2383 Wasserbildung unter dünnen Silika-Filmen: Echtzeitbeobachtung einer chemischen Reaktion in einem physikalisch eingegrenzten Raum M. J. Prieto, H. W. Klemm, F. Xiong, D. M. Gottlob, D. Menzel, T. Schmidt, H. J. Freund Angewandte Chemie 2018, 130, 8885–8889, 10.1002/ange.201802000

2382 Formation and Evolution of Ultrathin Silica Polymorphs on Ru(0001) Studied with Combinedin Situ, Real-Time Methods H. W. Klemm, M. J. Prieto, G. Peschel, A. Fuhrich, E. Madej, F. Xiong, D. Menzel, T. Schmidt, H. J. Freund The Journal of Physical Chemistry C 2018, 123, 8228–8243, 10.1021/acs.jpcc.8b08525

2381 CO2Adsorption on CaO(001): Temperature-Programmed Desorption and Infrared Study X. Weng, Y. Cui, S. Shaikhutdinov, H. J. Freund The Journal of Physical Chemistry C 2018, 123, 1880–1887, 10.1021/acs.jpcc.8b11415

2379 On the Remarkable Role of the Nitrogen Ligand in the Gas-Phase Redox Reaction of the N2O/CO Couple Catalyzed by [NbN]+ X. Sun, S. Zhou, L. Yue, C. Guo, M. Schlangen, H. Schwarz Angewandte Chemie International Edition 2019, 58, 3635–3639, 10.1002/anie.201814460

2378 Tuning the Reactivities of the Heteronuclear [AlnV3−nO7−n]+(n=1, 2) Cluster Oxides towards Methane by Varying the Composition of the Metal Centers S. Zhou, X. Sun, L. Yue, M. Schlangen, H. Schwarz Chemistry - A European Journal 2019, 25, 2967–2971, 10.1002/chem.201805908

2377 Intermediates of N-Heterocyclic Carbene (NHC) Dimerization Probed in the Gas Phase by Ion Mobility Mass Spectrometry: C−H⋅⋅⋅:C Hydrogen Bonding Versus Covalent Dimer Formation M. Paul, E. Detmar, M. Schlangen, M. Breugst, J. M. Neudörfl, H. Schwarz, A. Berkessel, M. Schäfer Chemistry - A European Journal 2019, 25, 2511–2518, 10.1002/chem.201803641

2376 Identification of Active Sites and Structural Characterization of Reactive Ionic Intermediates by Cryogenic Ion Trap Vibrational Spectroscopy H. Schwarz, K. R. Asmis Chemistry - A European Journal 2019, 25, 2112–2126, 10.1002/chem.201805836

2375 Intrinsic Reactivity of Diatomic 3d Transition-Metal Carbides in the Thermal Activation of Methane: Striking Electronic Structure Effects C. Geng, T. Weiske, J. Li, S. Shaik, H. Schwarz Journal of the American Chemical Society 2019, 141, 599–610, 10.1021/jacs.8b11739

2374 Selektive Übertragung eines Stickstoffatoms im [CeON]+/CH4-System durch hocheffizientes Intersystem Crossing S. Zhou, X. Sun, L. Yue, C. Guo, M. Schlangen, H. Schwarz Angewandte Chemie 2018, 130, 16129–16133, 10.1002/ange.201809583

2373 Selective Nitrogen-Atom Transfer Driven by a Highly Efficient Intersystem Crossing in the [CeON]+/CH4System S. Zhou, X. Sun, L. Yue, C. Guo, M. Schlangen, H. Schwarz Angewandte Chemie International Edition 2018, 57, 15902–15906, 10.1002/anie.201809583

2372 Ta2+-mediated ammonia synthesis from N2and H2at ambient temperature C. Geng, J. Li, T. Weiske, H. Schwarz Proceedings of the National Academy of Sciences 2018, 115, 11680–11687, 10.1073/pnas.1814610115

2369 Oriented external electric fields as mimics for probing the role of metal ions and ligands in the thermal gas-phase activation of methane C. Geng, J. Li, M. Schlangen, S. Shaik, X. Sun, N. Wang, T. Weiske, L. Yue, S. Zhou, H. Schwarz Dalton Transactions 2018, 47, 15271–15277, 10.1039/c8dt03048k

2368 Elektrisches Feld als “smarter” Ligandenersatz zur kontrollierten thermischen Aktivierung von Methan und molekularem Wasserstoff L. Yue, N. Wang, S. Zhou, X. Sun, M. Schlangen, H. Schwarz Angewandte Chemie 2018, 130, 14845–14849, 10.1002/ange.201805718

2367 The Electric Field as a “Smart” Ligand in Controlling the Thermal Activation of Methane and Molecular Hydrogen L. Yue, N. Wang, S. Zhou, X. Sun, M. Schlangen, H. Schwarz Angewandte Chemie International Edition 2018, 57, 14635–14639, 10.1002/anie.201805718

2361 Selective C−O Coupling Hidden in the Thermal Reaction of [Al2CuO5]+with Methane S. Zhou, X. Sun, L. Yue, M. Schlangen, H. Schwarz Chemistry - A European Journal 2018, 24, 14649–14653, 10.1002/chem.201804059

2330 Z-Selective Hydrostannylation of Terminal and Internal C–C Triple Bonds Initiated by the Trityl Cation F. Forster, V. M. Rendón López, M. Oestreich Organometallics 2018, 37, 2656–2659, 10.1021/acs.organomet.8b00409

2312 A Biomimetic Nickel Complex with a Reduced CO2Ligand Generated by Formate Deprotonation and Its Behaviour towards CO2 P. Zimmermann, S. Hoof, B. Braun-Cula, C. Herwig, C. Limberg Angewandte Chemie International Edition 2018, 57, 7230–7233, 10.1002/anie.201802655

2307 Custom Hydrosilane Synthesis Based on Monosilane W. Yuan, P. Smirnov, M. Oestreich Chem 2018, 4, 1443–1450, 10.1016/j.chempr.2018.03.017

2304 Photocatalytic CO2Reduction by Mesoporous Polymeric Carbon Nitride Photocatalysts M. Tasbihi, A. Acharjya, A. Thomas, M. Reli, N. AmbroŽová, K. Kočcí, R. Schomäcker Journal of Nanoscience and Nanotechnology 2018, 18, 5636–5644, 10.1166/jnn.2018.15445

2302 Thermal O–H Bond Activation of Water As Mediated by Heteronuclear [Al2Mg2O5]•+: Evidence for Oxygen-Atom Scrambling C. Geng, J. Li, T. Weiske, H. Schwarz Journal of the American Chemical Society 2018, 140, 9275–9281, 10.1021/jacs.8b05618

2300 Water Formation under Silica Thin Films: Real-Time Observation of a Chemical Reaction in a Physically Confined Space M. J. Prieto, H. W. Klemm, F. Xiong, D. M. Gottlob, D. Menzel, T. Schmidt, H. J. Freund Angewandte Chemie International Edition 2018, 57, 10.1002/anie.201802000

2299 Controlling the charge state of supported nanoparticles in catalysis: lessons from model systems G. Pacchioni, H. J. Freund Chemical Society Reviews 2018, 47, 8474–8502, 10.1039/c8cs00152a

2298 Tuning Product Selectivity for Aqueous CO2Reduction with a Mn(bipyridine)-pyrene Catalyst Immobilized on a Carbon Nanotube Electrode B. Reuillard, K. H. Ly, T. E. Rosser, M. F. Kuehnel, I. Zebger, E. Reisner Journal of the American Chemical Society 2017, 139, 14425–14435, 10.1021/jacs.7b06269

2297 Experimentelle Bestimmung des aktiven Zentrums im heteronuklearen Redox-System [AlVOx]+./CO/N2O (x=3, 4) durch Gasphasen-Infrarotspektroskopie S. Debnath, H. Knorke, W. Schöllkopf, S. Zhou, K. R. Asmis, H. Schwarz Angewandte Chemie 2018, 130, 7570–7574, 10.1002/ange.201804056

2296 Experimental Identification of the Active Site in the Heteronuclear Redox Couples [AlVOx]+./CO/N2O (x=3, 4) by Gas-Phase IR Spectroscopy S. Debnath, H. Knorke, W. Schöllkopf, S. Zhou, K. R. Asmis, H. Schwarz Angewandte Chemie International Edition 2018, 57, 7448–7452, 10.1002/anie.201804056

2295 Über die Ursachen der deutlich unterschiedlichen Reaktivität von Ruthenium unter den [MO]+/CH4-Systemen (M=Fe, Ru, Os) X. Sun, S. Zhou, L. Yue, M. Schlangen, H. Schwarz Angewandte Chemie 2018, 130, 6039–6043, 10.1002/ange.201800173

2294 On the Origin of the Distinctly Different Reactivity of Ruthenium in [MO]+/CH4Systems (M=Fe, Ru, Os) X. Sun, S. Zhou, L. Yue, M. Schlangen, H. Schwarz Angewandte Chemie International Edition 2018, 57, 5934–5937, 10.1002/anie.201800173

2256 Direkte Umwandlung von Methan zu protoniertem Formaldehyd bei Raumtemperatur in der Gasphase: Zur Rolle von Quecksilber unter den Oxidkationen der Zinktriade L. Yue, S. Zhou, X. Sun, M. Schlangen, H. Schwarz Angewandte Chemie 2018, 130, 3306–3310, 10.1002/ange.201712405

2255 Direct Room-Temperature Conversion of Methane into Protonated Formaldehyde: The Gas-Phase Chemistry of Mercury among the Zinc Triad Oxide Cations L. Yue, S. Zhou, X. Sun, M. Schlangen, H. Schwarz Angewandte Chemie International Edition 2018, 57, 3251–3255, 10.1002/anie.201712405

2252 Activation of Small Molecules at Nickel(I) Moieties P. Zimmermann, C. Limberg Journal of the American Chemical Society 2017, 139, 4233–4242, 10.1021/jacs.6b12434

2239 Carbon Monoxide Oxidation on Metal-Supported Monolayer Oxide Films: Establishing Which Interface is Active K. Zhang, L. Li, S. Shaikhutdinov, H. J. Freund Angewandte Chemie International Edition 2018, 57, 1261–1265, 10.1002/anie.201710934

2238 Charge Control in Model Catalysis: The Decisive Role of the Oxide-Nanoparticle Interface W. D. Schneider, M. Heyde, H. J. Freund Chemistry - A European Journal 2018, 24, 2317–2327, 10.1002/chem.201703169

2227 First-principles supercell calculations of small polarons with proper account for long-range polarization effects S. Kokott, S. V. Levchenko, P. Rinke, M. Scheffler New Journal of Physics 2018, 10.1088/1367-2630/aaaf44

2226 Theoretical evidence for unexpected O-rich phases at corners of MgO surfaces S. Bhattacharya, D. Berger, K. Reuter, L. M. Ghiringhelli, S. V. Levchenko Physical Review Materials 2017, 1, 10.1103/PhysRevMaterials.1.071601

2223 Trends and challenges for microporous polymers N. Chaoui, M. Trunk, R. Dawson, J. Schmidt, A. Thomas Chemical Society Reviews 2017, 46, 3302–3321, 10.1039/C7CS00071E

2212 N-heterocyclic silylenes as powerful steering ligands in catalysis S. Raoufmoghaddam, Y. P. Zhou, Y. Wang, M. Driess Journal of Organometallic Chemistry 2017, 829, 2–10, 10.1016/j.jorganchem.2016.07.014

2207 Taming Silicon Congeners of CO and CO2: Synthesis of Monomeric SiIIand SiIVChalcogenide Complexes A. Burchert, R. Müller, S. Yao, C. Schattenberg, Y. Xiong, M. Kaupp, M. Driess Angewandte Chemie International Edition 2017, 56, 6298–6301, 10.1002/anie.201700530

2200 Insights intotrans-Ligand and Spin-Orbit Effects on Electronic Structure and Ligand NMR Shifts in Transition-Metal Complexes A. H. Greif, P. Hrobárik, M. Kaupp Chemistry - A European Journal 2017, 23, 9790–9803, 10.1002/chem.201700844

2198 Ligand Effects on the Reactivity of [CoX]+ (X = CN, F, Cl, Br, O, OH) Towards CO2: Gas-Phase Generation of the Elusive Cyanoformate by [Co(CN)]+ and [Fe(CN)]+ M. Firouzbakht, N. J. Rijs, M. Schlangen, M. Kaupp, H. Schwarz Topics in Catalysis 2018, 61, 575–584, 10.1007/s11244-018-0903-8

2175 Combining EPR spectroscopy and X-ray crystallography to elucidate the structure and dynamics of conformationally constrained spin labels in T4 lysozyme single crystals P. Consentius, U. Gohlke, B. Loll, C. Alings, U. Heinemann, M. C. Wahl, T. Risse Physical Chemistry Chemical Physics 2017, 19, 20723–20734, 10.1039/C7CP03144K

2160 Ultrathin Zn and ZnO films on Cu(111) as model catalysts B. H. Liu, I. M. N. Groot, Q. Pan, S. Shaikhutdinov, H. J. Freund Applied Catalysis A: General 2017, 548, 16–23, 10.1016/j.apcata.2017.06.043

2156 Improving the Catalytic Activity in the Rhodium-Mediated Hydroformylation of Styrene by a Bis(N-heterocyclic silylene) Ligand M. Schmidt, B. Blom, T. Szilvási, R. Schomäcker, M. Driess European Journal of Inorganic Chemistry 2017, 2017, 1284–1291, 10.1002/ejic.201700148

2148 Spin-Selective, Competitive Hydrogen-Atom Transfer versus CH2O-Generation from the CH4/[ReO4]+Couple at Ambient Conditions S. Zhou, M. Schlangen, H. Schwarz Chemistry - A European Journal 2017, 23, 17469–17472, 10.1002/chem.201704892

2147 Electronic Effects on Room-Temperature, Gas-Phase C–H Bond Activations by Cluster Oxides and Metal Carbides: The Methane Challenge H. Schwarz, S. Shaik, J. Li Journal of the American Chemical Society 2017, 139, 17201–17212, 10.1021/jacs.7b10139

2145 Elektronische Ursache konkurrierender Mechanismen bei der thermischen Aktivierung von Methan durch das heteronukleare Clusteroxid [Al2ZnO4].+ S. Zhou, L. Yue, M. Schlangen, H. Schwarz Angewandte Chemie 2017, 129, 14486–14990, 10.1002/ange.201704979

2144 Electronic Origin of the Competitive Mechanisms in the Thermal Activation of Methane by the Heteronuclear Cluster Oxide [Al2ZnO4].+ S. Zhou, L. Yue, M. Schlangen, H. Schwarz Angewandte Chemie International Edition 2017, 56, 14297–14300, 10.1002/anie.201704979

2143 Ursachen der unterschiedlichen Reaktivität von [AlCeOx]+(x=2-4) gegenüber Methan in Abhängigkeit vom Sauerstoffgehalt S. Zhou, J. Li, M. Schlangen, H. Schwarz Angewandte Chemie 2017, 129, 424–428, 10.1002/ange.201610424

2142 On the Electronic Origin of Remarkable Ligand Effects on the Reactivities of [NiL]+Complexes (L=C6H5, C5H4N, CN) towards Methane S. Zhou, M. Firouzbakht, M. Schlangen, M. Kaupp, H. Schwarz Chemistry - A European Journal 2017, 23, 14430–14433, 10.1002/chem.201703767

2141 Ménage-à-trois: single-atom catalysis, mass spectrometry, and computational chemistry H. Schwarz Catal. Sci. Technol. 2017, 7, 43–4314, 10.1039/c6cy02658c

2139 Metal-Dependent Strengthening and Weakening of M−H and M−C Bonds by an Oxo Ligand: Thermal Gas-Phase Activation of Methane by [OMH]+and [MH]+(M=Mo, Ti) M. Firouzbakht, S. Zhou, P. González-Navarrete, M. Schlangen, M. Kaupp, H. Schwarz Chemistry - A European Journal 2017, 23, 12346–12352, 10.1002/chem.201701615

2138 Oxygen Scrambling of CO2Adsorbed on CaO(001) B. H. Solis, J. Sauer, Y. Cui, S. Shaikhutdinov, H. J. Freund The Journal of Physical Chemistry C 2017, 121, 18625–18634, 10.1021/acs.jpcc.7b05293

2134 Control of Product Distribution and Mechanism by Ligation and Electric Field in the Thermal Activation of Methane L. Yue, J. Li, S. Zhou, X. Sun, M. Schlangen, S. Shaik, H. Schwarz Angewandte Chemie International Edition 2017, 56, 10219–10223, 10.1002/anie.201703485

2133 Steuerung der Produktverteilung und der Mechanismen der thermischen Aktivierung von Methan durch Ligandeneffekte und elektrische Felder L. Yue, J. Li, S. Zhou, X. Sun, M. Schlangen, S. Shaik, H. Schwarz Angewandte Chemie 2017, 129, 10353–10357, 10.1002/ange.201703485

2132 Metallfreier, durch [Si2Ox].+(x=2-5) katalysierter Sauerstofftransfer im N2O/CO-Redoxpaar bei Raumtemperatur X. Sun, S. Zhou, L. Yue, M. Schlangen, H. Schwarz Angewandte Chemie 2017, 129, 10122–10126, 10.1002/ange.201703453

2131 Metal-Free, Room-Temperature Oxygen-Atom Transfer in the N2O/CO Redox Couple as Catalyzed by [Si2Ox].+(x=2-5) X. Sun, S. Zhou, L. Yue, M. Schlangen, H. Schwarz Angewandte Chemie International Edition 2017, 56, 9990–9993, 10.1002/anie.201703453

2128 Carbon Dioxide Adsorption on V2O3(0001) M. A. Haija, Y. Romanyshyn, A. Uhl, H. Kuhlenbeck, H. J. Freund Topics in Catalysis 2017, 60, 413–419, 10.1007/s11244-017-0810-4

2126 CFD als Designtool für Festbettreaktoren mit kleinem Rohr-zu-Pelletdurchmesser-Verhältnis: Heute oder in Zukunft? G. D. Wehinger, M. Kraume Chemie Ingenieur Technik 2017, 89, 447–453, 10.1002/cite.201600155

2118 Sequential Gas-Phase Activation of Carbon Dioxide and Methane by [Re(CO)2]+: The Sequence of Events Matters! S. Zhou, J. Li, M. Firouzbakht, M. Schlangen, H. Schwarz Journal of the American Chemical Society 2017, 139, 6169–6176, 10.1021/jacs.7b01255

2114 Modeling pore processes for particle-resolved CFD simulations of catalytic fixed-bed reactors G. D. Wehinger, F. Klippel, M. Kraume Computers & Chemical Engineering 2017, 101, 11–22, 10.1016/j.compchemeng.2017.02.029

2112 Tuning the oxidative power of free iron–sulfur clusters S. M. Lang, S. Zhou, H. Schwarz Phys. Chem. Chem. Phys. 2017, 19, 8055–8060, 10.1039/c7cp00023e

2110 On the Origin of Reactivity Enhancement/Suppression upon Sequential Ligation: [Re(CO)x]+/CH4(x=0-3) Couples S. Zhou, J. Li, M. Schlangen, H. Schwarz Angewandte Chemie 2017, 129, 2997–3000, 10.1002/ange.201611826

2109 On the Origin of Reactivity Enhancement/Suppression upon Sequential Ligation: [Re(CO)x]+/CH4(x=0-3) Couples S. Zhou, J. Li, M. Schlangen, H. Schwarz Angewandte Chemie International Edition 2017, 56, 2951–2954, 10.1002/anie.201611826

2108 An Intramolecular Silylene Borane Capable of Facile Activation of Small Molecules, Including Metal-Free Dehydrogenation of Water Z. Mo, T. Szilvási, Y. P. Zhou, S. Yao, M. Driess Angewandte Chemie International Edition 2017, 56, 3699–3702, 10.1002/anie.201700625

2104 Support Effects on CO Oxidation on Metal-supported Ultrathin FeO(1 1 1) Films X. Weng, K. Zhang, Q. Pan, Y. Martynova, S. Shaikhutdinov, H. J. Freund ChemCatChem 2017, 10.1002/cctc.201601447

2100 Using Separable Nonnegative Matrix Factorization Techniques for the Analysis of Time-Resolved Raman Spectra R. Luce, P. Hildebrandt, U. Kuhlmann, J. Liesen Applied Spectroscopy 2016, 70, 1464–1475, 10.1177/0003702816662600

2095 Gas-phase reactions of cationic molybdenum and tungsten monoxide with ethanol: a combined experimental/computational exercise P. González-Navarrete, M. Schlangen, H. Schwarz Structural Chemistry 2016, 28, 403–413, 10.1007/s11224-016-0862-2

2088 Ni Substitutional Defects in Bulk and at the (001) Surface of MgO from First-Principles Calculations A. Mazheika, S. V. Levchenko The Journal of Physical Chemistry C 2016, 120, 26934–26944, 10.1021/acs.jpcc.6b09505

2074 Contact Modifications for CFD Simulations of Fixed-Bed Reactors: Cylindrical Particles G. D. Wehinger, C. Fütterer, M. Kraume Industrial & Engineering Chemistry Research 2017, 56, 87–99, 10.1021/acs.iecr.6b03596

2067 Thermal Methane Activation by the Metal-Free Cluster Cation [Si2O4].+ X. Sun, S. Zhou, M. Schlangen, H. Schwarz Chemistry - A European Journal 2017, 23, 1498–1501, 10.1002/chem.201605496

2061 From molecular copper complexes to composite electrocatalytic materials for selective reduction of CO2to formic acid T. N. Huan, E. S. Andreiadis, J. Heidkamp, P. Simon, E. Derat, S. Cobo, G. Royal, A. Bergmann, P. Strasser, H. Dau, V. Artero, M. Fontecave J. Mater. Chem. A 2015, 3, 3901–3907, 10.1039/C4ta07022d

2057 Metal-mediated activation of carbon dioxide in the gas phase: Mechanistic insight derived from a combined experimental/computational approach H. Schwarz Coordination Chemistry Reviews 2017, 334, 112–123, 10.1016/j.ccr.2016.03.009

2056 Electrostatic and Charge-Induced Methane Activation by a Concerted Double C–H Bond Insertion C. Geng, J. Li, T. Weiske, M. Schlangen, S. Shaik, H. Schwarz Journal of the American Chemical Society 2017, 139, 1684–1689, 10.1021/jacs.6b12514

2054 Striking Doping Effects on Thermal Methane Activation Mediated by the Heteronuclear Metal Oxides [XAlO4].+(X=V, Nb, and Ta) X. N. Wu, J. Li, M. Schlangen, S. Zhou, P. González-Navarrete, H. Schwarz Chemistry - A European Journal 2017, 23, 788–792, 10.1002/chem.201605226

2051 Completing the Heterocubane Family [Cp*AlE]4(E = O, S, Se, and Te) by Selective Oxygenation and Sulfuration of [Cp*Al]4: Density Functional Theory Calculations of [Cp*AlE]4and Reactivity of [Cp*AlO]4toward Hydrolysis A. C. Stelzer, P. Hrobárik, T. Braun, M. Kaupp, B. Braun-Cula Inorganic Chemistry 2016, 55, 4915–4923, 10.1021/acs.inorgchem.6b00462

2048 Giant spin–orbit effects on1H and13C NMR shifts for uranium(vi) complexes revisited: role of the exchange–correlation response kernel, bonding analyses, and new predictions A. H. Greif, P. Hrobárik, J. Autschbach, M. Kaupp Phys. Chem. Chem. Phys. 2016, 18, 30462–30474, 10.1039/C6CP06129J

2011 Nickel electrodes as a cheap and versatile platform for studying structure and function of immobilized redox proteins X. X. Han, J. Li, I. H. Öner, B. Zhao, S. Leimkühler, P. Hildebrandt, I. M. Weidinger Analytica Chimica Acta 2016, 941, 35–40, 10.1016/j.aca.2016.08.053

1999 A Single-Source Precursor Approach to Self-Supported Nickel-Manganese-Based Catalysts with Improved Stability for Effective Low-Temperature Dry Reforming of Methane P. W. Menezes, A. Indra, P. Littlewood, C. Göbel, R. Schomäcker, M. Driess ChemPlusChem 2016, 81, 370–377, 10.1002/cplu.201600064

1974 Nafion-Free Carbon-Supported Electrocatalysts with Superior Hydrogen Evolution Reaction Performance by Soft Templating D. Bernsmeier, M. Bernicke, E. Ortel, A. Bergmann, A. Lippitz, J. Nissen, R. Schmack, P. Strasser, J. Polte, R. Kraehnert ChemElectroChem 2016, 10.1002/celc.201600444

1970 Zum Ursprung der effizienten thermischen Chemisorption von Methan durch den heteronuklearen Metalloxidcluster [Al2TaO5]+ S. Zhou, J. Li, M. Schlangen, H. Schwarz Angewandte Chemie 2016, 128, 15090–15094, 10.1002/ange.201608999

1969 Thermische Dehydrierung von Methan durch [ReN]+ S. Zhou, J. Li, M. Schlangen, H. Schwarz Angewandte Chemie 2016, 128, 15085–15089, 10.1002/ange.201607960

1968 Thermische Methanaktivierung durch [Si2O5].+und [Si2O5H2].+: Reaktivitätssteigerung durch Hydrierung X. Sun, S. Zhou, M. Schlangen, H. Schwarz Angewandte Chemie 2016, 128, 13540–13543, 10.1002/ange.201607864

1967 Hidden Hydride Transfer as a Decisive Mechanistic Step in the Reactions of the Unligated Gold Carbide [AuC]+with Methane under Ambient Conditions J. Li, S. Zhou, M. Schlangen, T. Weiske, H. Schwarz Angewandte Chemie 2016, 128, 13266–13269, 10.1002/ange.201606707

1966 Effiziente, thermische Aktivierung von Methan durch TaN+unter C-N-Kupplung S. Zhou, J. Li, M. Schlangen, H. Schwarz Angewandte Chemie 2016, 128, 11851–11855, 10.1002/ange.201606259

1965 Die Chemie von [AuO]+/CH4in der Gasphase: Selektive Sauerstoffatom-Übertragung auf, statt Wasserstoffatom-Abstraktion von Methan S. Zhou, J. Li, M. Schlangen, H. Schwarz Angewandte Chemie 2016, 128, 11036–11039, 10.1002/ange.201605259

1964 Spinabhängige, thermische Aktivierung von Methan durch den geschlossenschaligen Cluster [TaO3]+ S. Zhou, J. Li, M. Schlangen, H. Schwarz Angewandte Chemie 2016, 128, 7374–7377, 10.1002/ange.201601965

1963 Thermal Activation of Methane by [HfO].+and [XHfO]+(X=F, Cl, Br, I) and the Origin of a Remarkable Ligand Effect S. Zhou, J. Li, M. Schlangen, H. Schwarz Angewandte Chemie International Edition 2016, 55, 7685–7688, 10.1002/anie.201602312

1961 Unexpected Mechanistic Variants in the Thermal Gas-Phase Activation of Methane H. Schwarz, P. González-Navarrete, J. Li, M. Schlangen, X. Sun, T. Weiske, S. Zhou Organometallics 2017, 36, 8–17, 10.1021/acs.organomet.6b00372

1958 On the Origin of the Remarkably Variable Reactivities of [AlCeOx]+(x=2-4) towards Methane as a Function of Oxygen Content S. Zhou, J. Li, M. Schlangen, H. Schwarz Angewandte Chemie International Edition 2017, 56, 413–416, 10.1002/anie.201610424

1957 Models for heterogeneous catalysts: studies at the atomic level H. J. Freund Rendiconti Lincei 2016, 10.1007/s12210-016-0560-4

1956 Nanoscale Patterns on Polar Oxide Surfaces M. Lewandowski, I. M. N. Groot, Z. H. Qin, T. Ossowski, T. Pabisiak, A. Kiejna, A. Pavlovska, S. Shaikhutdinov, H. J. Freund, E. Bauer Chemistry of Materials 2016, 28, 7433–7443, 10.1021/acs.chemmater.6b03040

1955 A numerical optimization study on the catalytic dry reforming of methane in a spatially resolved fixed-bed reactor T. Eppinger, G. D. Wehinger, N. Jurtz, R. Aglave, M. Kraume Chemical Engineering Research and Design 2016, 115, 374–381, 10.1016/j.cherd.2016.09.007

1954 Investigating dry reforming of methane with spatial reactor profiles and particle-resolved CFD simulations G. D. Wehinger, M. Kraume, V. Berg, O. Korup, K. Mette, R. Schlögl, M. Behrens, R. Horn AIChE Journal 2016, 62, 4436–4452, 10.1002/aic.15520

1950 Thermal Dehydrogenation of Methane by [ReN]+ S. Zhou, J. Li, M. Schlangen, H. Schwarz Angewandte Chemie International Edition 2016, 55, 14863–14866, 10.1002/anie.201607960

1949 The Origin of the Efficient, Thermal Chemisorption of Methane by the Heteronuclear Metal-Oxide Cluster [Al2TaO5]+ S. Zhou, J. Li, M. Schlangen, H. Schwarz Angewandte Chemie International Edition 2016, 55, 14867–14871, 10.1002/anie.201608999

1948 Mechanistic aspects of CO2 activation mediated by phenyl yttrium cation: A combined experimental/theoretical study M. Firouzbakht, M. Schlangen, M. Kaupp, H. Schwarz Journal of Catalysis 2016, 343, 68–74, 10.1016/j.jcat.2015.09.012

1943 Thermal Methane Activation by [Si2O5].+and [Si2O5H2].+: Reactivity Enhancement by Hydrogenation X. Sun, S. Zhou, M. Schlangen, H. Schwarz Angewandte Chemie International Edition 2016, 55, 13345–13348, 10.1002/anie.201607864

1942 Hidden Hydride Transfer as a Decisive Mechanistic Step in the Reactions of the Unligated Gold Carbide [AuC]+with Methane under Ambient Conditions J. Li, S. Zhou, M. Schlangen, T. Weiske, H. Schwarz Angewandte Chemie International Edition 2016, 55, 13072–13075, 10.1002/anie.201606707

1936 Efficient Room-Temperature Methane Activation by the Closed-Shell, Metal-Free Cluster [OSiOH]+: A Novel Mechanistic Variant X. Sun, S. Zhou, M. Schlangen, H. Schwarz Chemistry - A European Journal 2016, 22, 14257–14263, 10.1002/chem.201601981

1935 Mechanistic Variants in Gas-Phase Metal-Oxide Mediated Activation of Methane at Ambient Conditions J. Li, S. Zhou, J. Zhang, M. Schlangen, D. Usharani, S. Shaik, H. Schwarz Journal of the American Chemical Society 2016, 138, 11368–11377, 10.1021/jacs.6b07246

1934 Efficient Room-Temperature Activation of Methane by TaN+under C−N Coupling S. Zhou, J. Li, M. Schlangen, H. Schwarz Angewandte Chemie International Edition 2016, 55, 11678–11681, 10.1002/anie.201606259

1933 The Unique Gas-Phase Chemistry of the [AuO]+/CH4Couple: Selective Oxygen-Atom Transfer to, Rather than Hydrogen-Atom Abstraction from, Methane S. Zhou, J. Li, M. Schlangen, H. Schwarz Angewandte Chemie International Edition 2016, 55, 10877–10880, 10.1002/anie.201605259

1927 On the Activation of Methane and Carbon Dioxide by [HTaO]+and [TaOH]+in the Gas Phase: A Mechanistic Study M. Firouzbakht, N. J. Rijs, P. González-Navarrete, M. Schlangen, M. Kaupp, H. Schwarz Chemistry - A European Journal 2016, 22, 10581–10589, 10.1002/chem.201601339

1920 Electronic Origins of the Variable Efficiency of Room-Temperature Methane Activation by Homo- and Heteronuclear Cluster Oxide Cations [XYO2]+(X, Y = Al, Si, Mg): Competition between Proton-Coupled Electron Transfer and Hydrogen-Atom Transfer J. Li, S. Zhou, J. Zhang, M. Schlangen, T. Weiske, D. Usharani, S. Shaik, H. Schwarz Journal of the American Chemical Society 2016, 138, 7973–7981, 10.1021/jacs.6b03798

1918 Thermische Aktivierung von Methan durch [HfO].+und [XHfO]+(X=F, Cl, Br, I): ein außergewöhnlicher Ligandeneffekt und dessen Ursache S. Zhou, J. Li, M. Schlangen, H. Schwarz Angewandte Chemie 2016, 128, 7816–7819, 10.1002/ange.201602312

1917 Spin-Selective Thermal Activation of Methane by Closed-Shell [TaO3]+ S. Zhou, J. Li, M. Schlangen, H. Schwarz Angewandte Chemie International Edition 2016, 55, 7257–7260, 10.1002/anie.201601965

1913 Differences and Commonalities in the Gas-Phase Reactions of Closed-Shell Metal Dioxide Clusters [MO2]+(M=V, Nb, and Ta) with Methane S. Zhou, J. Li, M. Schlangen, H. Schwarz Chemistry - A European Journal 2016, 22, 7225–7228, 10.1002/chem.201600498

1902 Interaction of Water with the CaO(001) Surface Y. Fujimori, X. Zhao, X. Shao, S. V. Levchenko, N. Nilius, M. Sterrer, H. J. Freund The Journal of Physical Chemistry C 2016, 120, 5565–5576, 10.1021/acs.jpcc.6b00433

1901 Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework S. V. Levchenko, X. Ren, J. Wieferink, R. Johanni, P. Rinke, V. Blum, M. Scheffler Computer Physics Communications 2015, 192, 60–69, 10.1016/j.cpc.2015.02.021

1876 Carbon Dioxide Activation and Reaction Induced by Electron Transfer at an Oxide-Metal Interface F. Calaza, C. Stiehler, Y. Fujimori, M. Sterrer, S. Beeg, M. Ruiz-Oses, N. Nilius, M. Heyde, T. Parviainen, K. Honkala, H. Häkkinen, H. J. Freund Angewandte Chemie International Edition 2015, 54, 12484–12487, 10.1002/anie.201501420

1846 Bond Activation by Metal–Carbene Complexes in the Gas Phase S. Zhou, J. Li, M. Schlangen, H. Schwarz Accounts of Chemical Research 2016, 49, 494–502, 10.1021/acs.accounts.5b00023

1845 Mechanistic Aspects of the Holmium-mediated, Reciprocal Hydrogen/Sulfur Exchange in the Gas Phase: C₆H₅CH₃ + CH₂S → C₆H₅CHS + CH₄ S. Zhou, J. Li, M. Schlangen, H. Schwarz Chemistry - A European Journal 2016, 22, 4336–4339, 10.1002/chem.201600061

1842 Reaction of a polydentate cysteine-based ligand and its nickel(II) complex with electrophilic and nucleophilic methyl-transfer reagents – from S-methylation to acetyl coenzyme A synthase reactivity D. S. Warner, C. Limberg, F. J. Oldenburg, B. Braun Dalton Trans. 2015, 44, 18378–18385, 10.1039/C5DT02828K

1840 On the Origin of Room-temperature, Au+-mediated Coupling of a Methylene Ligand with H2. Implications for the Mechanism of Methane Dehydrogenation. J. Li , S. Zhou, M. Schlangen, T. Weiske, H. Schwarz ChemistrySelect 2016, 1, 444–447, 10.1002/slct.201600073

1839 Penetrating the Elusive Mechanism of Copper-Mediated Fluoromethylation in the Presence of Oxygen through the Gas-Phase Reactivity of Well-Defined [LCuO]+Complexes with Fluoromethanes (CH(4–n)Fn,n= 1–3) N. J. Rijs, P. González-Navarrete, M. Schlangen, H. Schwarz Journal of the American Chemical Society 2016, 138, 3125–3135, 10.1021/jacs.5b12972

1837 Sulfido and Cysteine Ligation Changes at the Molybdenum Cofactor during Substrate Conversion by Formate Dehydrogenase (FDH) fromRhodobacter capsulatus P. Schrapers, T. Hartmann, R. Kositzki, H. Dau, S. Reschke, C. Schulzke, S. Leimkühler, M. Haumann Inorganic Chemistry 2015, 54, 3260–3271, 10.1021/ic502880y

1808 Tuning Spatial Distribution of Surface Hydroxyls on a Metal-Supported Single-Layer Silica B. Yang, S. Shaikhutdinov, H. J. Freund The Journal of Physical Chemistry Letters 2014, 5, 1701–1704, 10.1021/jz500689t

1807 Aktivierung und Elektronentransfer-induzierte Reaktion von Kohlendioxid an einer Oxid-Metall-Grenzfläche F. Calaza, C. Stiehler, Y. Fujimori, M. Sterrer, S. Beeg, M. Ruiz-Oses, N. Nilius, M. Heyde, T. Parviainen, K. Honkala, H. Häkkinen, H. J. Freund Angewandte Chemie 2015, 127, 12661–12665, 10.1002/ange.201501420

1806 Molecular Adsorption Changes the Quantum Structure of Oxide-Supported Gold Nanoparticles: Chemisorption versus Physisorption C. Stiehler, F. Calaza, W. D. Schneider, N. Nilius, H. J. Freund Physical Review Letters 2015, 115, 368041–368045, 10.1103/PhysRevLett.115.036804

1799 Propanol formation from CO2 and C2H4 with H2 over Au/TiO2: Effect of support and K doping S. J. Ahlers, R. Kraehnert, C. Kreyenschulte, M. M. Pohl, D. Linke, E. V. Kondratenko Catalysis Today 2015, 258, 684–690, 10.1016/j.cattod.2015.04.006

1792 Breaking and Making of Carbon-Carbon Bonds by Lanthanides and Third-Row Transition Metals S. Zhou, J. Li, M. Schlangen, H. Schwarz Chemistry - A European Journal 2016, 22, 3073–3076, 10.1002/chem.201504571

1791 Unravelling Mechanistic Aspects of the Gas-Phase Ethanol Conversion: An Experimental and Computational Study on the Thermal Reactions of MO2+(M=Mo, W) with Ethanol P. González-Navarrete, M. Schlangen, X. N. Wu, H. Schwarz Chemistry - A European Journal 2016, 22, 3077–3083, 10.1002/chem.201504929

1790 Methanol adsorption on monocrystalline ceria surfaces C. Yang, F. Bebensee, A. Nefedov, C. Wöll, T. Kropp, L. Komissarov, C. Penschke, R. Moerer, J. Paier, J. Sauer Journal of Catalysis 2016, 336, 116–125, 10.1016/j.jcat.2016.01.003

1789 Quantum chemical ab initio prediction of proton exchange barriers between CH4 and different H-zeolites C. Tuma, J. Sauer The Journal of Chemical Physics 2015, 143, 102810– 10.1063/1.4923086

1788 Water on the MgO(001) Surface: Surface Reconstruction and Ion Solvation M. Ončák, R. Włodarczyk, J. Sauer The Journal of Physical Chemistry Letters 2015, 6, 2310–2314, 10.1021/acs.jpclett.5b00885

1787 Accurate Adsorption Thermodynamics of Small Alkanes in Zeolites. Ab initio Theory and Experiment for H-Chabazite G. Piccini, M. Alessio, J. Sauer, Y. Zhi, Y. Liu, R. Kolvenbach, A. Jentys, J. A. Lercher The Journal of Physical Chemistry C 2015, 119, 6128–6137, 10.1021/acs.jpcc.5b01739

1786 Zur Rolle der Elektronenstruktur des heteronuklearen Oxidclusters [Ga2Mg2O5].+ in der thermischen Aktivierung von Methan und Ethan: ein ungewöhnlicher Dotierungseffekt J. Li, X. N. Wu, M. Schlangen, S. Zhou, P. González-Navarrete, S. Tang, H. Schwarz Angewandte Chemie 2015, 127, 5163–5167, 10.1002/ange.201412441

1785 Zum Mechanismus des Wasserstoffatomtransfers von Wasser auf den heteronuklearen Oxidcluster [Ga2Mg2O5] .+ : außergewöhnliche Effekte der elektronischen Struktur J. Li, S. Zhou, X. N. Wu, S. Tang, M. Schlangen, H. Schwarz Angewandte Chemie 2015, 127, 12028–12032, 10.1002/ange.201505336

1784 Deutlich unterschiedliche Mechanismen der Wasserstoffatomabstraktion aus Methan und Wasser durch den heteronuklearen Oxidcluster [Ga2MgO4] .+ J. Li, X. N. Wu, S. Zhou, S. Tang, M. Schlangen, H. Schwarz Angewandte Chemie 2015, 127, 12472–12477, 10.1002/ange.201503763

1771 Efficient Room-Temperature, Au+ -Mediated Coupling of a Carbene Ligand with Methane To Generate C2Hx (x=4, 6) S. Zhou, J. Li, X. N. Wu, M. Schlangen, H. Schwarz Angewandte Chemie International Edition 2016, 55, 441–444, 10.1002/anie.201509320

1770 Au+ -vermittelte, effiziente Kupplung eines Carbenliganden mit Methan: Bildung von C2Hx (x=4, 6) bei Raumtemperatur S. Zhou, J. Li, X. N. Wu, M. Schlangen, H. Schwarz Angewandte Chemie 2016, 128, 452–455, 10.1002/ange.201509320

1740 An artificial structure modeler for 3D CFD simulations of catalytic foams G. D. Wehinger, H. Heitmann, M. Kraume Chemical Engineering Journal 2016, 284, 543–556, 10.1016/j.cej.2015.09.014

1739 Evaluating Catalytic Fixed-Bed Reactors for Dry Reforming of Methane with Detailed CFD G. D. Wehinger, T. Eppinger, M. Kraume Chemie Ingenieur Technik 2015, 87, 734–745, 10.1002/cite.201400153

1733 Does the Surface Structure of Oxide Affect the Strong Metal-Support Interaction with Platinum? Platinum on Fe3O4 (0 0 1) versus Fe3O4 (1 1 1) K. Zhang, S. Shaikhutdinov, H. J. Freund ChemCatChem 2015, 7, 3725–3730, 10.1002/cctc.201500328

1717 Hydrophobic Nanoreactor Soft-Templating: A Supramolecular Approach to Yolk@Shell Materials A. Guiet, C. Göbel, K. Klingan, M. Lublow, T. Reier, U. Vainio, R. Kraehnert, H. Schlaad, P. Strasser, I. Zaharieva, H. Dau, M. Driess, J. Polte, A. Fischer Advanced Functional Materials 2015, 25, 6228–6240, 10.1002/adfm.201502388

1715 Correction to Effect of Adduct Formation with Molecular Nitrogen on the Measured Collisional Cross Sections of Transition Metal-1,10- Phenanthroline Complexes in Traveling Wave Ion-Mobility Spectrometry: N Is Not Always an “Inert” Buffer Gas N. J. Rijs, T. Weiske, M. Schlangen, H. Schwarz Analytical Chemistry 2015, 87, 11601–11601, 10.1021/acs.analchem.5b03989

1711 Peripheral mechanism of a carbonyl hydrosilylation catalysed by an SiNSi iron pincer complex T. T. Metsänen, D. Gallego, T. Szilvási, M. Driess, M. Oestreich Chem. Sci. 2015, 6, 7143–7149, 10.1039/C5SC02855H

1710 Mechanism of the cooperative Si–H bond activation at Ru–S bonds T. Stahl, P. Hrobárik, C. D. F. Königs, Y. Ohki, K. Tatsumi, S. Kemper, M. Kaupp, H. F. T. Klare, M. Oestreich Chem. Sci. 2015, 6, 4324–4334, 10.1039/C5SC01035G

1709 Model Approach in Heterogeneous Catalysis: Kinetics and Thermodynamics of Surface Reactions S. Schauermann, H. J. Freund Accounts of Chemical Research 2015, 48, 2775–2782, 10.1021/acs.accounts.5b00237

1701 Distinct Mechanistic Differences in the Hydrogen-Atom Transfer from Methane and Water by the Heteronuclear Oxide Cluster [Ga2MgO4] J. Li, X. N. Wu, S. Zhou, S. Tang, M. Schlangen, H. Schwarz Angewandte Chemie International Edition 2015, 54, 12298–12302, 10.1002/anie.201503763

1700 Effect of Adduct Formation with Molecular Nitrogen on the Measured Collisional Cross Sections of Transition Metal–1,10-Phenanthroline Complexes in Traveling Wave Ion-Mobility Spectrometry: N Is Not Always an “Inert” Buffer Gas N. J. Rijs, T. Weiske, M. Schlangen, H. Schwarz Analytical Chemistry 2015, 87, 9769–9776, 10.1021/acs.analchem.5b01985

1699 Probing the electronic properties and charge state of gold nanoparticles on ultrathin MgO versus thick doped CaO films Y. Cui, C. Stiehler, N. Nilius, H. J. Freund Physical Review B 2015, 92, 754441–754448, 10.1103/PhysRevB.92.075444

1694 “Stripping” the Carbon Atom of Methyl Halide by a Cationic Holmium Complex: A Gas-Phase Study S. Zhou, M. Schlangen, J. Li, X. N. Wu, H. Schwarz Chemistry - A European Journal 2015, 21, 14305–14308, 10.1002/chem.201502183

1693 On the Mechanisms of Hydrogen-Atom Transfer from Water to the Heteronuclear Oxide Cluster [Ga2Mg2O5].+ : Remarkable Electronic Structure Effects J. Li, S. Zhou, X. N. Wu, S. Tang, M. Schlangen, H. Schwarz Angewandte Chemie International Edition 2015, 54, 11861–11864, 10.1002/anie.201505336

1691 Enhanced CO Oxidation on the Oxide/Metal Interface: From Ultra-High Vacuum to Near-Atmospheric Pressures Q. Pan, X. Weng, M. Chen, L. Giordano, G. Pacchioni, C. Noguera, J. Goniakowski, S. Shaikhutdinov, H. J. Freund ChemCatChem 2015, 7, 2620–2627, 10.1002/cctc.201500394

1688 Doping Effects in Cluster-Mediated Bond Activation H. Schwarz Angewandte Chemie International Edition 2015, 54, 10090–10100, 10.1002/anie.201500649

1687 Carbon-Atom Extrusion from Halobenzenes and Its Coupling with a Methylene Ligand to Form Acetylene S. Zhou, M. Schlangen, J. Li, X. N. Wu, H. Schwarz Chemistry - A European Journal 2015, 21, 9629–9631, 10.1002/chem.201501871

1681 Weak thermal reduction of biphase Fe2O3(0001) films grown on Pt(111): Sub-surface Fe2+ formation H. Qiu, V. Staemmler, H. Kuhlenbeck, E. Bauer, H. J. Freund Surface Science 2015, 641, 30–36, 10.1016/j.susc.2015.04.025

1679 Alumina coated nickel nanoparticles as a highly active catalyst for dry reforming of methane E. Baktash, P. Littlewood, R. Schomäcker, A. Thomas, P. C. Stair Applied Catalysis B: Environmental 2015, 179, 122–127, 10.1016/j.apcatb.2015.05.018

1678 Ligand-Controlled CO2 Activation Mediated by Cationic Titanium Hydride Complexes, [LTiH]+ ( L= Cp2 , O) S. Y. Tang, N. J. Rijs, J. Li, M. Schlangen, H. Schwarz Chemistry - A European Journal 2015, 21, 8483–8490, 10.1002/chem.201500722

1677 Thermal hydrogen-atom transfer from methane: A mechanistic exercise H. Schwarz Chemical Physics Letters 2015, 629, 91–101, 10.1016/j.cplett.2015.04.022

1672 Controlled Formation of Nickel Oxide Nanoparticles on Mesoporous Silica using Molecular Ni4O4 Clusters as Precursors: Enhanced Catalytic Performance for Dry Reforming of Methane E. Baktash, P. Littlewood, J. Pfrommer, R. Schomäcker, M. Driess, A. Thomas ChemCatChem 2015, 7, 1280–1284, 10.1002/cctc.201402983

1653 Activation of Methane and Carbon Dioxide Mediated by Transition-Metal Doped Magnesium Oxide Clusters [MMgO]+/o/- (M=Sc-Zn) J. Li, P. González-Navarrete, M. Schlangen, H. Schwarz Chemistry - A European Journal 2015, 21, 7780–7789, 10.1002/chem.201500715

1648 Carbon monoxide. Toxic gas and fuel for anaerobes and aerobes: carbon monoxide dehydrogenases. J. H. Jeoung, J. Fesseler, S. Götzl Met Ions Life Sci. 2014, 14, 37–69, 10.1007/978-94-017-9269-1_3

1646 Formation of Water Chains on CaO(001): What Drives the 1D Growth? X. Zhao, X. Shao, Y. Fujimori, S. Bhattacharya, L. M. Ghiringhelli, H. J. Freund, M. Sterrer, N. Nilius, S. V. Levchenko J. Phys. Chem. Lett. The Journal of Physical Chemistry Letters 2015, 6, 1204–1208, 10.1021/acs.jpclett.5b00223

1645 Electrocatalytic Carbon Dioxide Reduction by Using Cationic Pentamethylcyclopentadienyl-Iridium Complexes with Unsymmetrically Substituted Bipyridine Ligands F. D. Sypaseuth, C. Matlachowski, M. Weber, M. Schwalbe, C. C. Tzschucke Chemistry - A European Journal 2015, 21, 6564–6571, 10.1002/chem.201404367

1644 On the Role of the Electronic Structure of the Heteronuclear Oxide Cluster [Ga2Mg2O5].+ in the Thermal Activation of Methane and Ethane: An Unusual Doping Effect J. Li, X. N. Wu, M. Schlangen, S. Zhou, P. González-Navarrete, S. Tang, H. Schwarz Angewandte Chemie International Edition 2015, 54, 5074–5078, 10.1002/anie.201412441

1643 Mechanistic aspects of the gas-phase coupling of thioanisole and chlorobenzene to dibenzothiophene catalyzed by atomic Ho S. Zhou, M. Schlangen, H. Schwarz Phys. Chem. Chem. Phys. 2015, 17, 9564–9568, 10.1039/c5cp01038a

1543 Quantum-chemical insights into mixed-valence systems: within and beyond the Robin–Day scheme M. Parthey, M. Kaupp Chemical Society Reviews 2014, 43, 5067– 10.1039/C3CS60481K

1542 Ligand spheres in asymmetric hetero Diels–Alder reactions catalyzed by Cu(II) box complexes: experiment and modeling V. Umamaheswari, P. Cias, A. Pöppl, M. Kaupp, G. Gescheidt Dalton Transactions 2014, 43, 698– 10.1039/c3dt51602d

1539 Elucidating the Effect of the Nucleophilicity of the Silyl Group in the Reduction of CO2 to CO Mediated by Silyl-Copper(I) Complexes G. Tan, B. Blom, D. Gallego, E. Irran, M. Driess Chemistry - A European Journal 2014, 20, 9400–9408, 10.1002/chem.201402017

1535 An Elusive Hydridoaluminum(I) Complex for Facile C–H and C–O Bond Activation of Ethers and Access to Its Isolable Hydridogallium(I) Analogue: Syntheses, Structures, and Theoretical Studies G. Tan, T. Szilvási, S. Inoue, B. Blom, M. Driess Journal of the American Chemical Society 2014, 136, 9732–9742, 10.1021/ja504448v

1496 Models in Catalysis J. Sauer, H. J. Freund Catalysis Letters 2014, 145, 109–125, 10.1007/s10562-014-1387-1

1495 Support Effect in Oxide Catalysis: Methanol Oxidation on Vanadia/Ceria T. Kropp, J. Paier, J. Sauer Journal of the American Chemical Society 2014, 136, 14616–14625, 10.1021/ja508657c

1494 Effect of Anharmonicity on Adsorption Thermodynamics G. Piccini, J. Sauer Journal of Chemical Theory and Computation 2014, 10, 2479–2487, 10.1021/ct500291x

1489 Tuning porosity and activity of microporous polymer network organocatalysts by co-polymerisation J. Schmidt, D. S. Kundu, S. Blechert, A. Thomas Chemical Communications 2014, 50, 3347– 10.1039/C3CC49220F

1488 Mechanism of NO reduction by CO over Pt/SBA-15 P. Xiao, R. C. Davis, X. Ouyang, J. Li, A. Thomas, S. L. Scott, J. Zhu Catalysis Communications 2014, 50, 69–72, 10.1016/j.catcom.2014.02.027

1485 Ni0.05Mn0.95O catalysts for the dry reforming of methane P. Littlewood, X. Xie, M. Bernicke, A. Thomas, R. Schomäcker Catalysis Today 2015, 242, 111–118, 10.1016/j.cattod.2014.07.054

1484 Mechanistic Aspects of the Gas-Phase Reactions of Halobenzenes with Bare Lanthanide Cations: A Combined Experimental/Theoretical Investigation S. Zhou, M. Schlangen, H. Schwarz Chemistry - A European Journal 2015, 21, 2123–2131, 10.1002/chem.201405964

1470 More than fine tuning P. Hildebrandt Science 2014, 346, 1456–1457, 10.1126/science.aaa2878

1466 Structural Transformations of Zinc Oxide Layers on Pt(111) B. H. Liu, M. E. McBriarty, M. J. Bedzyk, S. Shaikhutdinov, H. J. Freund The Journal of Physical Chemistry C 2014, 118, 28725–28729, 10.1021/jp510069q

1465 Temperature-Dependent Chemoselective Hydrosilylation of Carbon Dioxide to Formaldehyde or Methanol Oxidation State T. T. Metsänen, M. Oestreich Organometallics 2015, 34, 543–546, 10.1021/om501279a

1453 Autocatalytic growth of ZnO nanorods from flat Au(111)-supported ZnO films L. Pascua, F. Stavale, N. Nilius, H. J. Freund Phys. Chem. Chem. Phys. 2014, 16, 26741–26745, 10.1039/c4cp03730h

1452 Reactivity of Ultra-Thin ZnO Films Supported by Ag(111) and Cu(111): A Comparison to ZnO/Pt(111) Q. Pan, B. H. Liu, M. E. McBriarty, Y. Martynova, I. M. N. Groot, S. Wang, M. J. Bedzyk, S. Shaikhutdinov, H. J. Freund Catalysis Letters 2014, 144, 648–655, 10.1007/s10562-014-1191-y

1451 Ceria Nanocrystals Exposing Wide (100) Facets: Structure and Polarity Compensation Y. Pan, N. Nilius, C. Stiehler, H. J. Freund, J. Goniakowski, C. Noguera Advanced Materials Interfaces 2014, 1, 1400404– 10.1002/admi.201400404

1450 The role of exposed silver in CO oxidation over MgO(001)/Ag(001) thin films F. Ringleb, Y. Fujimori, M. A. Brown, W. E. Kaden, F. Calaza, H. Kuhlenbeck, M. Sterrer, H. J. Freund Catalysis Today 2014, 240, 206–213, 10.1016/j.cattod.2014.04.025

1449 Interconversion of α-Fe2O3 and Fe3O4 Thin Films: Mechanisms, Morphology, and Evidence for Unexpected Substrate Participation F. Genuzio, A. Sala, T. Schmidt, D. Menzel, H. J. Freund The Journal of Physical Chemistry C 2014, 118, 29068–29076, 10.1021/jp504020a

1444 Highly regioselective hydride transfer, oxidative dehydrogenation, and hydrogen-atom abstraction in the thermal gas-phase chemistry of [Zn(OH)]+/C3H8 X. N. Wu, H. T. Zhao, J. Li, M. Schlangen, H. Schwarz Phys. Chem. Chem. Phys. 2014, 16, 26617–26623, 10.1039/c4cp02139h

1438 ATP-induced electron transfer by redox-selective partner recognition S. E. Hennig, S. Goetzl, J. H. Jeoung, M. Bommer, F. Lendzian, P. Hildebrandt, H. Dobbek Nature Communications 2014, 5, 10.1038/ncomms5626

1434 Charge-Mediated Adsorption Behavior of CO on MgO-Supported Au Clusters X. Lin, B. Yang, H. M. Benia, P. Myrach, M. Yulikov, A. Aumer, M. A. Brown, M. Sterrer, O. Bondarchuk, E. Kieseritzky, J. Rocker, T. Risse, H. J. Gao, N. Nilius, H. J. Freund Journal of the American Chemical Society 2010, 132, 7745–7749, 10.1021/ja101188x

1432 Mechanisms of Metal-mediated C−N Coupling Processes: A Synergistic Relationship Between Gas-phase Experiments and Computational Chemistry H. Schwarz, R. Kretschmer, M. Schlangen Understanding Organometallic Reaction Mechanisms and Catalysis Ananikov, Valentine Wiley-VCH 2014,

1426 How and Why Do Cluster Size, Charge State, and Ligands Affect the Course of Metal-Mediated Gas-Phase Activation of Methane? H. Schwarz Israel Journal of Chemistry 2014, 54, 1413–1431, 10.1002/ijch.201300134

1425 Numerische Simulation komplexer Geometrien mit detaillierten heterogenen Reaktionsmechanismen G. Chemie Ingenieur Technik 2014, 86, 1623–1624, 10.1002/cite.201450031

1424 Detailed numerical simulations of catalytic fixed-bed reactors: Heterogeneous dry reforming of methane G. D. Wehinger, T. Eppinger, M. Kraume Chemical Engineering Science 2014, 122, 197–209, 10.1016/j.ces.2014.09.007

1419 Oxygen activation on oxide surfaces: A perspective at the atomic level H. J. Freund Catalysis Today 2014, 10.1016/j.cattod.2014.05.037

1418 Luminescence Properties of Nitrogen-Doped ZnO F. Stavale, L. Pascua, N. Nilius, H. J. Freund The Journal of Physical Chemistry C 2014, 118, 13693–13696, 10.1021/jp5035536

1406 On divorcing isomers, dissecting reactivity, and resolving mechanisms of propane C—H and aryl C—X (X = halogen) bond activations mediated by a ligated copper(III) oxo complex N. J. Rijs, T. Weiske, M. Schlangen, H. Schwarz Chemical Physics Letters 2014, 608, 408–424, 10.1016/j.cplett.2014.05.005

1405 Adsorption of thioether molecules on an alumina thin film Y. Pan, N. Nilius, W. D. Schneider, H. J. Freund Surface Science 2014, 628, 111–115, 10.1016/j.susc.2014.05.021

1403 Insight into the Mechanism of Carbonyl Hydrosilylation Catalyzed by Brookhart’s Cationic Iridium(III) Pincer Complex T. T. Metsänen, P. Hrobárik, H. F. T. Klare, M. Kaupp, M. Oestreich Journal of the American Chemical Society 2014, 136, 6912–6915, 10.1021/ja503254f

1399 Thermal Ethane Activation by Bare [V2O5]+ and [Nb2O5]+ Cluster Cations: on the Origin of Their Different Reactivities X. N. Wu, S. Y. Tang, H. T. Zhao, T. Weiske, M. Schlangen, H. Schwarz Chemistry - A European Journal 2014, 20, 6672–6677, 10.1002/chem.201402055

1391 Fluidic Effects on Kinetic Parameter Estimation in Lab-scale Catalysis Testing - A Critical Evaluation Based on Computational Fluid Dynamics G. D. Wehinger, T. Eppinger, M. Kraume Chemical Engineering Science 2014, 111, 220–230, 10.1016/j.ces.2014.02.025

1389 Mechanistic studies of CO2 reduction to methanol mediated by an N-heterocyclic germylene hydride G. Tan, W. Wang, B. Blom, M. Driess Dalton Transactions 2014, 10.1039/C3DT53321B

1388 N-heterocyclic silylene complexes in catalysis: new frontiers in an emerging field B. Blom, D. Gallego, M. Driess Inorganic Chemistry Frontiers 2014, 1, 134–148, 10.1039/C3QI00079F

1387 A Donor-Stabilized Zwitterionic “Half-Parent” Phosphasilene and Its Unusual Reactivity towards Small Molecules K. Hansen, T. Szilvási, B. Blom, E. Irran, M. Driess Chemistry - A European Journal 2014, 20, 1947–1956, 10.1002/chem.201303906

1382 A Cyclic Germadicarbene (“Germylone”) from Germyliumylidene Y. Xiong, S. Yao, G. Tan, S. Inoue, M. Driess Journal of the American Chemical Society 2013, 135, 5004–5007, 10.1021/ja402477w

1381 N-Heterocyclic Silylene (NHSi) Rhodium and Iridium Complexes: Synthesis, Structure, Reactivity, and Catalytic Ability M. Stoelzel, C. Präsang, B. Blom, M. Driess Australian Journal of Chemistry 2013, 66, 1163–1170, 10.1071/CH13196

1371 Polymeric Carbon Nitride/Mesoporous Silica Composites as Catalyst Support for Au and Pt Nanoparticles P. Xiao, Y. Zhao, T. Wang, Y. Zhan, H. Wang, J. Li, A. Thomas, J. Zhu Chemistry - A European Journal 2014, 20, 2872–2878, 10.1002/chem.201303741

1368 Two-step synthesis of Fe2O3 and Co3O4 nanoparticles: towards a general method for synthesizing nanocrystalline metal oxides with high surface area and thermal stability J. Zhu, X. Ouyang, M. Y. Lee, R. C. Davis, S. L. Scott, A. Fischer, A. Thomas RSC Advances 2012, 2, 121– 10.1039/c1ra00552a

1342 Synthesis of Asymmetrically Substituted Terpyridines by Palladium-Catalyzed Direct C-H Arylation of Pyridine N-Oxides S. Duric, F. D. Sypaseuth, S. Hoof, E. Svensson, C. C. Tzschucke Chemistry - A European Journal 2013, 19, 17456–17463, 10.1002/chem.201302118

1341 Stability and Metastability of Clusters in a Reactive Atmosphere: Theoretical Evidence for Unexpected Stoichiometries of Mg_{M}O_{x} S. Bhattacharya, S. V. Levchenko, L. M. Ghiringhelli, M. Scheffler Physical Review Letters 2013, 111, 135501–5, 10.1103/PhysRevLett.111.135501

1330 Modeling of the branching influence on liquid–liquid equilibrium of binary and ternary polymer solutions by lattice–cluster theory D. Browarzik, K. Langenbach, S. Enders, C. Browarzik The Journal of Chemical Thermodynamics 2013, 62, 56–63, 10.1016/j.jct.2013.02.018

1312 A One-Pot Approach to Mesoporous Metal Oxide Ultrathin Film Electrodes Bearing One Metal Nanoparticle per Pore with Enhanced Electrocatalytic Properties A. Guiet, T. Reier, N. Heidary, D. Felkel, B. Johnson, U. Vainio, H. Schlaad, Y. Aksu, M. Driess, P. Strasser, A. Thomas, J. Polte, A. Fischer Chemistry of Materials 2013, 25, 4645–4652, 10.1021/cm401135z

1307 Quantum Chemical Free Energies: Structure Optimization and Vibrational Frequencies in Normal Modes G. Piccini, J. Sauer Journal of Chemical Theory and Computation 2013, 9, 5038–5045, 10.1021/ct4005504

1306 Adsorption and Diffusion of Fructose in Zeolite HZSM-5: Selection of Models and Methods for Computational Studies L. Cheng, L. A. Curtiss, R. S. Assary, J. Greeley, T. Kerber, J. Sauer The Journal of Physical Chemistry C 2011, 115, 21785–21790, 10.1021/jp2062018

1305 Interaction Between Gold Atoms and Thio-Aryl Ligands on the Au(111) Surface S. Tosoni, A. D. Boese, J. Sauer The Journal of Physical Chemistry C 2011, 115, 24871–24879, 10.1021/jp2083538

1279 Redox Non-Innocence of a N-Heterocyclic Nitrenium Cation Bound to a Nickel–Cyclam Core F. Heims, F. F. Pfaff, S. L. Abram, E. R. Farquhar, M. Bruschi, C. Greco, K. Ray Journal of the American Chemical Society 2014, 136, 582–585, 10.1021/ja4099559

1268 Dual-membrane reactor for methane oxidative coupling and dry methane reforming: Reactor integration and process intensification H. R. Godini, S. Xiao, M. Kim, O. Görke, S. Song, G. Wozny Chemical Engineering and Processing: Process Intensification 2013, 74, 153–164, 10.1016/j.cep.2013.09.007

1259 A Fresh Look at an Old Nano-Technology: Catalysis H. J. Freund, N. Nilius, T. Risse, S. Schauermann Physical Chemistry Chemical Physics 2014, 10.1039/C3CP55231D

1226 Charge competition with oxygen molecules determines the growth of gold particles on doped CaO films Y. Cui, K. Huang, N. Nilius, H. J. Freund Faraday Discussions 2013, 162, 153– 10.1039/C3FD20130A

1225 CO oxidation over ZnO films on Pt(111) at near-atmospheric pressures Y. Martynova, B. H. Liu, M. E. McBriarty, I. M. N. Groot, M. J. Bedzyk, S. Shaikhutdinov, H. J. Freund Journal of Catalysis 2013, 301, 227–232, 10.1016/j.jcat.2013.02.018

1224 Towards Realistic Surface Science Models of Heterogeneous Catalysts: Influence of Support Hydroxylation and Catalyst Preparation Method M. Sterrer, H. J. Freund Catalysis Letters 2013, 143, 375–385, 10.1007/s10562-013-0987-5

1222 STM Luminescence Spectroscopy of Intrinsic Defects in ZnO(0001̅) Thin Films F. Stavale, N. Nilius, H. J. Freund J. Phys. Chem. Lett. The Journal of Physical Chemistry Letters 2013, 4, 3972–3976, 10.1021/jz401823c

1219 Preparation of Pd–MgO model catalysts by deposition of Pd from aqueous precursor solutions onto Ag(001)-supported MgO(001) thin films F. Ringleb, M. Sterrer, H. J. Freund Applied Catalysis A: General 2013, 10.1016/j.apcata.2013.05.031

1218 CO Oxidation on Metal-Supported Ultrathin Oxide Films: What Makes Them Active? Y. Martynova, S. Shaikhutdinov, H. J. Freund ChemCatChem 2013, 5, 2162–2166, 10.1002/cctc.201300212

1217 Bindung, Aktivierung und Dissoziation von Sauerstoff an dotierten Oxiden Y. Cui, X. Shao, M. Baldofski, J. Sauer, N. Nilius, H. J. Freund Angewandte Chemie 2013, 125, 11595–11598, 10.1002/ange.201305119

1213 Adsorption, Activation, and Dissociation of Oxygen on Doped Oxides Y. Cui, X. Shao, M. Baldofski, J. Sauer, N. Nilius, H. J. Freund Angewandte Chemie International Edition 2013, 52, 11385–11387, 10.1002/anie.201305119

1212 Well-Ordered Transition Metal Oxide Layers in Model Catalysis – A Series of Case Studies H. Kuhlenbeck, S. Shaikhutdinov, H. J. Freund Chemical Reviews 2013, 113, 3986–4034, 10.1021/cr300312n

1211 Hydroxylation of Metal-Supported Sheet-Like Silica Films B. Yang, E. Emmez, W. E. Kaden, X. Yu, J. A. Boscoboinik, M. Sterrer, S. Shaikhutdinov, H. J. Freund The Journal of Physical Chemistry C 2013, 117, 8336–8344, 10.1021/jp401935u

1205 Patterned Defect Structures Predicted for Graphene Are Observed on Single-Layer Silica Films B. Yang, J. A. Boscoboinik, X. Yu, S. Shaikhutdinov, H. J. Freund Nano Letters 2013, 13, 4422–4427, 10.1021/nl402264k

1204 A portable quartz micro balance for physical vapor deposition techniques S. Stuckenholz, C. Büchner, G. Thielsch, M. Heyde, H. J. Freund Review of Scientific Instruments 2013, 84, 85118– 10.1063/1.4819030

1203 Model studies on heterogeneous catalysts at the atomic scale: From supported metal particles to two-dimensional zeolites H. J. Freund, M. Heyde, N. Nilius, S. Schauermann, S. Shaikhutdinov, M. Sterrer Journal of Catalysis 2013, 308, 154–167, 10.1016/j.jcat.2013.06.007

1202 Electron quantization in arbitrarily shaped gold islands on MgO thin films C. Stiehler, Y. Pan, W. D. Schneider, P. Koskinen, H. Häkkinen, N. Nilius, H. J. Freund Physical Review Letters 2013, 88, 115415–115415, 10.1103/PhysRevB.88.115415

1201 Controlling the charge state of single Mo dopants in a CaO film Y. Cui, N. Nilius, H. J. Freund, S. Prada, L. Giordano, G. Pacchioni Physical Review Letters 2013, 88, 205421–205425, 10.1103/PhysRevB.88.205421

1198 Titration of Ce3+ Ions in the CeO2(111) Surface by Au Adatoms Y. Pan, N. Nilius, H. J. Freund, J. Paier, C. Penschke, J. Sauer Physical Review Letters 2013, 111, 206101–206105, 10.1103/PhysRevLett.111.206101

1196 Gold Adsorption on CeO Thin Films Grown on Ru(0001) Y. Pan, Y. Cui, C. Stiehler, N. Nilius, H. J. Freund The Journal of Physical Chemistry C 2013, 117, 21879–21885, 10.1021/jp407605m

1173 Interaction of CO with Electron-Rich Defects on MgO(100) S. Sicolo, J. Sauer The Journal of Physical Chemistry C 2013, 117, 8365–8373, 10.1021/jp402546k

1172 Oxygen Defects and Surface Chemistry of Ceria: Quantum Chemical Studies Compared to Experiment J. Paier, C. Penschke, J. Sauer Chemical Reviews 2013, 113, 3949–3985, 10.1021/cr3004949

1148 Nickel(i)-mediated transformations of carbon dioxide in closed synthetic cycles: reductive cleavage and coupling of CO2 generating NiICO, NiIICO3 and NiIIC2O4NiII entities B. Horn, C. Limberg, C. Herwig, B. Braun Chemical Communications 2013, 49, 10923–10925, 10.1039/c3cc45407j

1145 Synthesis of a Chiral, Polydentate Ligand System Setting Out from L-Cysteine and First Nickel Complexes Thereof D. S. Warner, C. Limberg, S. Mebs Zeitschrift für anorganische und allgemeine Chemie 2013, 639, 1577–1583, 10.1002/zaac.201300071

1121 Thermal Activation of Ammonia by Transition-Metal Hydroxide Cations R. Kretschmer, M. Schlangen, H. Schwarz ChemPlusChem 2013, 78, 952–958, 10.1002/cplu.201300138

1095 Isomer-Selective Thermal Activation of Methane in the Gas Phase by [HMO]+ and [M(OH)]+ (M=Ti and V) R. Kretschmer, M. Schlangen, H. Schwarz Angewandte Chemie International Edition 2013, 52, 6097–6101, 10.1002/anie.201300900

1077 Parallelisiertes System zum Screening und zur Charakterisierung von Biokatalysatoren E. Lyagin, A. Drews, M. Kraume GIT Labor-Fachzeitschrift 2013, 5, 322–324,

1067 Mechanistic Aspects of Gas-Phase Hydrogen-Atom Transfer from Methane to [CO].+ and [SiO].+: Why Do They Differ? H. Schwarz, N. Dietl, A. Troiani, M. Schlangen, O. Ursini, G. Angelini, Y. Apeloig, G. de Petris Chemistry - A European Journal 2013, 19, 6662–6669, 10.1002/chem.201204157

1038 Phase Behavior of Hyperbranched Polymer in Demixed Solvent T. Zeiner, M. J. Puyan, P. Schrader, C. Browarzik, S. Enders Molecular Physics 2012, 110, 1359–1373, 10.1080/00268976.2011.648964

1034 Probing the properties of metal–oxide interfaces: silica films on Mo and Ru supports L. Lichtenstein, M. Heyde, S. Ulrich, N. Nilius, H. J. Freund Journal of Physics: Condensed Matter 2012, 24, 351010–351017, 10.1088/0953-8984/24/35/354010

1033 Tuning the electronic structure of ultrathin crystalline silica films on Ru(0001) R. Wlodarczyk, M. Sierka, J. Sauer, D. Löffler, J. J. Ulrich, X. Yu, B. Yang, I. M. N. Groot, S. Shaikhutdinov, H. J. Freund Physical Review B 2012, 85, 85403–85403, 10.1103/PhysRevB.85.085403

1004 Lithium-molybdate nanostructures grown on the Mo(001) surface F. Stavale, N. Nilius, H. J. Freund Surface Science 2013, 609, 78–84, 10.1016/j.susc.2012.11.007

1003 First experimental proof for aberration correction in XPEEM: Resolution, transmission enhancement, and limitation by space charge effects T. Schmidt, A. Sala, H. Marchetto, E. Umbach, H. J. Freund Ultramicroscopy 2012, 126, 23–32, 10.1016/j.ultramic.2012.11.004

1002 Nanoparticles for Heterogeneous Catalysis: New Mechanistic Insights S. Schauermann, N. Nilius, S. Shaikhutdinov, H. J. Freund Accounts of Chemical Research 2012, 46, 1673–1681, 10.1021/ar300225s

1001 Steering the Growth of Metal Ad-particles via Interface Interactions Between a MgO Thin Film and a Mo Support S. Benedetti, F. Stavale, S. Valeri, C. Noguera, H. J. Freund, J. Goniakowski, N. Nilius Advanced Functional Materials 2013, 23, 78–80, 10.1002/adfm.201201502

996 Model oxide-supported metal catalysts - comparison of ultrahigh vacuum and solution based preparation of Pd nanoparticles on a single-crystalline oxide substrate H. F. Wang, W. E. Kaden, R. Dowler, M. Sterrer, H. J. Freund Physical Chemistry Chemical Physics 2012, 14, 11525–11533, 10.1039/c2cp41459g

995 Defects and inhomogeneities in Fe3O4(111) thin film growth on Pt(111) A. Sala, H. Marchetto, Z. H. Qin, S. Shaikhutdinov, T. Schmidt, H. J. Freund Physical Review B 2011, 86, 155430–155430, 10.1103/PhysRevB.86.155430

990 Main group chemistry: Breaking the limits with silylenes M. Driess Nature Chemistry 2012, 4, 525–526, 10.1038/nchem.1387

987 Facile Access to Silicon-Functionalized Bis-Silylene Titanium(II) Complexes M. Driess, S. Inoue, B. Blom, D. Gallego Chemistry - A European Journal 2012, 18, 13355–13360, 10.1002/chem.201202399

986 Pushing the σ-Donor Strength in Iridium Pincer Complexes: Bis-(silylene) and Bis(germylene) Ligands Are Stronger Donors than Bis(phosphorus(III)) Ligands M. Driess, A. Brück, D. Gallego, W. Wang, E. Irran, J. F. Hartwig Angewandte Chemie International Edition 2012, 51, 11478–11482, 10.1002/anie.201205570

984 New Vistas in N-Heterocyclic Silylene (NHSi) Transition-Metal Coordination Chemistry: Syntheses, Structures and Reactivity towards Activation of Small Molecules M. Driess, B. Blom, M. Stoelzel Chemistry - A European Journal 2013, 19, 40–62, 10.1002/chem.201203072

970 Surface science approach to catalyst preparation - Pd deposition onto thin Fe3O4(111) films from Pdcl2 precusor H. F. Wang, H. Ariga, R. Dowler, M. Sterrer, H. J. Freund Journal of Catalysis 2012, 286, 1–5, 10.1016/j.jcat.2011.09.026

969 Ultrathin Oxide Films on Metal Supports: Structure-Reactivity Relations S. Shaikhutdinov, H. J. Freund Annual Review of Physical Chemistry 2012, 63, 619–633, 10.1146/annurev-physchem-032511-143737

968 Formation of One-Dimensional Electronic States along the Step Edges of CeO2(111) N. Nilius, S. M. Kozlov, J. F. Jerratsch, M. Baron, X. Shao, F. Vines, S. Shaikhutdinov, K. M. Neyman, H. J. Freund ACS Nano 2012, 6, 1126–1133, 10.1021/nn2036472

967 Adsorption energetics of CO on supported Pd nanoparticles as a function of particle size by single crystal microcalorimetry J. M. Flores-Camacho, J. H. Fischer-Wolfath, M. Peter, C. T. Campbell, S. Schauermann, H. J. Freund Physical Chemistry Chemical Physics 2011, 13, 16800–16810, 10.1039/c1cp21677e

964 The contribution of lattice strain to core-level binding energy shifts in metal nanoparticles: Generality and origin of the shifts P. S. Bagus, A. Wieckowski, H. J. Freund Computational and Theoretical Chemistry 2012, 987, 22–24, 10.1016/j.comptc.2011.06.028

963 Probing the 4f states of ceria by tunneling spectroscopy X. Shao, J. F. Jerratsch, N. Nilius, H. J. Freund Physical Chemistry Chemical Physics 2011, 13, 12646–12651, 10.1039/c1cp21113g

962 Oxide Films as Catalytic Materials and Mofels of Real Catalysts H. J. Freund Oxide Ultrathin Films: Science and Technology Gianfranco Pacchioni, Sergio Valeri Wiley-VCH Verlag Weinheim 2011, 145–179,

958 Die CO-Oxidation als Modellreaktion für heterogene Prozesse H. J. Freund, G. Meijer, M. Scheffler, R. Schlögl, M. Wolf Angewandte Chemie 2011, 50, 10242–10275, 10.1002/ange.201101378

957 CO oxidation as a prototypical reaction for heterogeneous processes H. J. Freund, G. Meijer, M. Scheffler, R. Schlögl, M. Wolf Angewandte Chemie International Edition 2011, 50, 10064–10094, 10.1002/anie.201101378

956 Electron Localization in Defective Ceria Films: A Study with Scanning-Tunneling Micrsocopy and Sensity-Functional Theory J. F. Jerratsch, X. Shao, N. Nilius, H. J. Freund, C. Popa, M. V. Ganduglia-Piroovano, A. M. Burow, J. Sauer Physical Review Letters 2011, 106, 246801–246801, 10.1103/PhysRevLett.106.246801

953 CO oxidation at nickel centres by N2O or O2 to yield a novel hexanuclear carbonate B. Horn, C. Limberg, C. Herwig, M. Feist, S. Mebs Chemical Communications 2012, 48, 8243–8245, 10.1039/c2cc33846g

934 Synthesis and Unexpected Coordination of a Silicon(II)-Based SiCSi Pincerlike Arene to Palladium M. Driess, S. Inoue, W. Wang, E. Irran Angewandte Chemie International Edition 2012, 51, 3691–3694, 10.1002/anie.201200632

932 CO+NO versus CO+O2 reaction on monolayer FeO(111) films on Pt(111) Y. Lei, M. Lewandowski, Y. N. Sun, Y. Fujimori, Y. Martynova, I. M. N. Groot, R. Meyer, L. Giordano, G. Pacchioni, J. Goniakowski, C. Noguera, S. Shaikhutdinov, H. J. Freund ChemCatChem 2011, 3, 671–674, 10.1002/cctc.201000388

911 One-Pot Synthesis of Supported, Nanochristalline Nickel Manganese Oxide for Dry Reforming of Methane X. Xie, T. Otremba, P. Littlewood, R. Schomäcker, A. Thomas ACS Catalysis 2013, 3, 224–229, 10.1021/cs3003963

904 Multikriterielle Aspekte der Modularisierung bei der Planung verfahrenstechnischer Anlagen L. Hady, G. Wozny Chemie Ingenieur Technik 2012, 84, 597–614, 10.1002/cite.201100175

891 Techno-economic analysis of integrating the methane oxidative coupling and methane reforming processes H. R. Godini, S. Xiao, S. Jaso, S. Stünkel, D. Salerno, S. Nghiem Xuan, S. Song, G. Wozny Fuel Processing Technology 2013, 106, 684–694, 10.1016/j.fuproc.2012.10.002

886 Oxidative Coupling of Methane: Process Design, Development and Operation in a Mini-Plant Scale S. Stünkel, H. Trivedi, H. R. Godini, S. Jaso, N. Holst, S. Arndt, J. Steinbach, R. Schomäcker Chemie Ingenieur Technik 2012, 84, 1989–1996, 10.1002/cite.201200052

875 Predicting the Localized/Delocalized Character of Mixed-Valence Diquinone Radical Anions. Toward the Right Answer for the Right Reason M. Renz, M. Kaupp The Journal of Physical Chemistry A 2012, 2, 10629–10637, 10.1021/jp308294r

863 On the Origin of the Surprisingly Sluggish Redox Reaction of the N2O/CO Couple Mediated by [Y2O2]+. and [YAlO2]+. Cluster Ions in the Gas Phase H. Schwarz, J. B. Ma, Z. C. Wang, M. Schlangen, S. G. He Angewandte Chemie International Edition 2013, 52, 1226–1230, 10.1002/anie.201208559

835 A new method to synthesize very active and stable supported metal Pt catalysts: thermo-destabilization of microemulsions R. Parapat, V. Parwoto, M. Schwarze, B. Zhang, D. S. Su, R. Schomäcker Journal of Materials Chemistry 2012, 22, 11606–11614, 10.1039/c2jm15468d

793 Partition Coefficients of Itaconates in Aqueous-Micellar Solutions: Measurements and Predictions with COSMO-RS M. Schwarze, I. Volovych, S. Wille, L. Mukrushina, W. Arlt, R. Schomäcker Industrial and Engineering Chemistry Research 2012, 51, 1846–1852, 10.1021/ie2006565

790 Influence of the wall structure on the void fraction distribution in packed beds N. Zobel, T. Eppinger, F. Behrendt, M. Kraume Chemical Engineering Science 2012, 212–219, 10.1016/j.ces.2011.12.029

717 Interaction of water with FeO(111)/Pt(111): Environmental effects and influence of oxygen F. Ringleb, Y. Fujimori, H. F. Wang, H. Ariga, E. Carrasco, M. Sterrer, H. J. Freund, L. Giordano, G. Pacchioni, J. Goniakowski Journal of Physical Chemistry C 2011, 115, 19328–19335, 10.1021/jp207332n

669 Hydrosilylation of Alkynes by Ni(CO)3-Stabilized Silicon(II) Hydride M. Stoelzel, C. Präsang, S. Inoue, S. Enthaler, M. Driess Angewandte Chemie International Edition 2012, 51, 339–403, 10.1002/anie.201105722